Comparison of Matlantis and VASP Bulk Formation and Surface Energies in Metal Hydrides, Carbides, Nitrides, Oxides, and Sulfides

Generic neural network potentials without forcing users to train potentials could result in significant acceleration of total energy calculations. Takamoto et al. [Nat. Commun. (2022), 13, 2991] developed such a deep neural network potential (NNP) and made it available in their Matlantis package. Matlantis bulk formation energies of metal hydrides, carbides, nitrides, oxides, and sulfides were consistently similar to 0.1 eV/atom larger and the surface energies were typically similar to 10 meV/angstrom 2 smaller than our previously calculated PBEsol(+U) VASP energies. Generic neural network potentials (NNP) without forcing users to train potentials could result in significantly acceleration of total energy calculations. Takamoto et al. developed such a NNP and made it available in Matlantis package. In this study, the bulk formation energies and surface energies of various metal compounds are calculated using the Matlantis and compared with our previous VASP calculations.